
 CHEMBL575986

 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL575986

>  <PubChem CID>
45483255

>  <Formula>
C27H32ClN3O4S3

>  <Molecular Weight>
594.200000

>  <IUPAC Name>
1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1CCS(=O)(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1CCS(=O)(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C27H32ClN3O4S3/c28-22-8-11-26(12-9-22)38(34,35)31-24(10-7-21-4-1-2-6-27(21)31)15-19-37(32,33)30-16-13-23(14-17-30)29-20-25-5-3-18-36-25/h1-6,8-9,11-12,18,23-24,29H,7,10,13-17,19-20H2

>  <InChI Key>
ZGLCFCFZNBHFMB-UHFFFAOYSA-N

